The structural, electronic, optical, elastic, and vibrational properties of GeS₂ using HSE03: a first-principle investigation

Tse, Geoffrey1,2,3

2024-07-01

10.1007/s10825-024-02196-z

JOURNAL OF COMPUTATIONAL ELECTRONICS   影响因子和分区

1569-8025

1572-8137

Density functional theory (DFT) has sparked intense interest in computational material predictions, especially in electronic band structure, optical dielectric functions, elastic moduli, and phonon calculations using non-local hybrid functionals. Using the first-principle-based calculations, a wide direct Gamma-Gamma bandgap E-g of 2.68 eV has been reported. Our partial density of states (PDOS) data also demonstrate that the substance exhibits metallic properties, based on the nonzero density of states at Fermi-level E-F. Still, what is more, our computational data show the orbital hybridization between Ge 4s(2) and S 3p(4) electron states on the valence level, and a strong repulsive force occurs on both Ge and S p electron orbitals. The optical absorption coefficient calculated can reach up to 3 x 10(5) cm(-1), indicating good material absorption. Our elastic information provided predicts substance ductility and ionic-covalency of the group IV-VI material. We have also added Vickers hardness and machinability index to our publication, for the sake of completeness. Finally, the slight system instability and weak coupling of the GeS2 material have been observed, according to our phonon dispersion and density of phonon states plot.

DFT GeS2 Electronic Optical Elastic Phonon

SCI ; EI

英语

第一 ; 通讯

Shenzhen-Hong Kong cooperation zone for technology and innovation[HZQB-KCZYB-2020050]

Engineering ; Physics

Engineering, Electrical & Electronic ; Physics, Applied

WOS:001263491400001

SPRINGER

Web of Science

1.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Engn SIQSE, Shenzhen, Peoples R China
2.Hefei Natl Lab, Int Quantum Acad SIQA, Shenzhen, Peoples R China
3.Hefei Natl Lab, Shenzhen Branch, Shenzhen, Peoples R China

Tse, Geoffrey. The structural, electronic, optical, elastic, and vibrational properties of GeS₂ using HSE03: a first-principle investigation[J]. JOURNAL OF COMPUTATIONAL ELECTRONICS,2024.

Tse, Geoffrey.(2024).The structural, electronic, optical, elastic, and vibrational properties of GeS₂ using HSE03: a first-principle investigation.JOURNAL OF COMPUTATIONAL ELECTRONICS.

Tse, Geoffrey."The structural, electronic, optical, elastic, and vibrational properties of GeS₂ using HSE03: a first-principle investigation".JOURNAL OF COMPUTATIONAL ELECTRONICS (2024).